1-[(tert-butoxy)carbonyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 39484
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: c1ccc(cc1)C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
• InChIKey: ZDWOYDIXKYSZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: Boc-4-phenylpiperidine-4-carboxylic acid; 1-(tert-butoxycarbonyl)-4-phenyl-4-piperidinecarboxylic acid; 1-[(tert-butoxy)carbonyl]-4-phenylpiperidine-4-carboxylic acid; 1-(tert-Butoxycarbonyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 167262-68-2
• MDL Number: MFCD00673774
• PubChem SID: 161002791
• PubChem CID: 736917

CALCULATED PROPERTIES

• Acid pKa: 4.39312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7153084
• LogD (pH = 7.4): -0.04005345
• Log P: 2.8532436
• Molar Refractivity: 82.6664 cm^3
• Polarizability: 32.28267 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C; 187 - 189 °C
• Hydrophobicity(logP): 2.949

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%